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Substance Name: 3-(2,2-Dichlorodiethyl)aminopropionic acid oxythiamine ester
RN: 81575-46-4
InChIKey: KLKBSADUICOGHD-MRXNPFEDSA-O

Molecular Formula

  • C19-H27-Cl2-N4-O3-S

Molecular Weight

  • 462.4193
 
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Names and Synonyms

Name of Substance

  • 3-(2,2-Dichlorodiethyl)aminopropionic acid oxythiamine ester

Synonyms

  • 5-(2-(3-Bis(2-(chloroethyl)amino)-1-oxopropoxy)ethyl)-3-((1,4-dihydro-2-methyl-4-oxo-5-pyrimidinyl)methyl)-4-methylthiazolium
  • Ddaaoe
  • Oxythiamine 3-(2,2-dichlorodiethyl)aminopropionate

Systematic Name

  • Thiazolium, 5-(2-(3-bis(2-(chloroethyl)amino)-1-oxopropoxy)ethyl)-3-((1,4-dihydro-2-methyl-4-oxo-5-pyrimidinyl)methyl)-4-methyl-

Registry Numbers

CAS Registry Number

  • 81575-46-4

System Generated Number

  • 0081575464

Structure Descriptors

InChI

1S/C19H26Cl2N4O3S/c1-13-17(4-3-16(9-18(26)27)24(7-5-20)8-6-21)29-12-25(13)11-15-10-22-14(2)23-19(15)28/h10,12,16H,3-9,11H2,1-2H3,(H-,22,23,26,27,28)/p+1/t16-/m1/s1

InChIKey

KLKBSADUICOGHD-MRXNPFEDSA-O

Smiles

Cc1c(sc[n+]1Cc2c[nH]c(nc2=O)C)CC[C@H](CC(=O)O)N(CCCl)CCCl